
 CHEMBL3979906

 63 66  0  0  0  0  0  0  0  0999 V2000
    1.7248    1.3920   -1.6564 C   0  0  0  0  0
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    8.4651    3.6561   -0.4689 N   0  0  0  0  0
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    7.7247   -3.9476    2.2333 S   0  0  0  0  0
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    6.8522   -4.8963    6.6078 C   0  0  0  0  0
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    6.9141   -5.5845    4.2843 C   0  0  0  0  0
    6.1895   -7.0663    5.9641 F   0  0  0  0  0
    2.5915    1.8490   -2.1445 H   0  0  0  0  0
    0.8706    2.0622   -1.8033 H   0  0  0  0  0
    1.5105    0.4521   -2.1769 H   0  0  0  0  0
    2.1458    2.1221    0.3324 H   0  0  0  0  0
    0.4789   -0.4202    0.0135 H   0  0  0  0  0
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    3.0567   -0.6201   -0.4716 H   0  0  0  0  0
    8.7223    2.1414    0.9099 H   0  0  0  0  0
    8.9700    1.6262   -0.7652 H   0  0  0  0  0
    7.5613    5.5636   -0.2600 H   0  0  0  0  0
    7.4482    4.4859    1.1327 H   0  0  0  0  0
    5.9542    4.2473   -1.5372 H   0  0  0  0  0
    5.2449    4.6167    0.0434 H   0  0  0  0  0
   11.0578    2.6832   -0.5381 H   0  0  0  0  0
   11.5811    3.8584   -1.7547 H   0  0  0  0  0
   10.3849    2.6324   -2.2056 H   0  0  0  0  0
    4.3435   -1.1464    2.0688 H   0  0  0  0  0
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    6.6417   -5.1406    7.6447 H   0  0  0  0  0
    6.7683   -6.3623    3.5417 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 35  1  0  0  0
  1 36  1  0  0  0
  2  4  1  0  0  0
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  2 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
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  5  6  2  0  0  0
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  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8 16  1  0  0  0
  8  9  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3979906

>  <PubChem CID>
118159384

>  <Formula>
C23H30FN5O3S

>  <Molecular Weight>
475.583000

>  <IUPAC Name>
1-[3-[4-(3-fluorophenyl)sulfonylpiperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)NC1=NC2=C(CN(CC2)C(=O)C)N=C1N3CCC(CC3)S(=O)(=O)C4=CC=CC(=C4)F

>  <Isomeric SMILES>
CC(C)NC1=NC2=C(CN(CC2)C(=O)C)N=C1N3CCC(CC3)S(=O)(=O)C4=CC=CC(=C4)F

>  <InChI Std. ID>
InChI=1S/C23H30FN5O3S/c1-15(2)25-22-23(27-21-14-29(16(3)30)12-9-20(21)26-22)28-10-7-18(8-11-28)33(31,32)19-6-4-5-17(24)13-19/h4-6,13,15,18H,7-12,14H2,1-3H3,(H,25,26)

>  <InChI Key>
DMHZAYPNRXURFS-UHFFFAOYSA-N

